Chemical Components in the PDB

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80W : Summary

Code

80W

One-letter code

X

Molecule name

6-methyl-7-methylidene-3-oxidanyl-cyclohepta-2,5-diene-1,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-methyl-7-methylidene-3-oxidanyl-cyclohepta-2,5-diene-1,4-dione

Formula

C9 H8 O3

Formal charge

0

Molecular weight

164.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=CC(=O)C(=CC(=O)C1=C)O
SMILES OpenEye OEToolkits 2.0.7 CC1=CC(=O)C(=CC(=O)C1=C)O
Canonical SMILES CACTVS 3.385 CC1=CC(=O)C(=CC(=O)C1=C)O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=CC(=O)C(=CC(=O)C1=C)O

IUPAC InChI

InChI=1S/C9H8O3/c1-5-3-8(11)9(12)4-7(10)6(5)2/h3-4,12H,2H2,1H3

IUPAC InChI key

BTZWUNVWCWSING-UHFFFAOYSA-N
80W

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-02

Last modified at

2023-03-31

Status

Released

Obsoleted

Not Assigned